2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol

C14H25NO2 — CID 2845727

IUPAC2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)C2CC=C(CN(CCO)CCO)C1C2
InChIInChI=1S/C14H25NO2/c1-14(2)12-4-3-11(13(14)9-12)10-15(5-7-16)6-8-17/h3,12-13,16-17H,4-10H2,1-2H3
InChIKeyIPXIFWACYDQDBN-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.27
Rot. Bonds6

About 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol

2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 2845727) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID2845727
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)C2CC=C(CN(CCO)CCO)C1C2
InChIInChI=1S/C14H25NO2/c1-14(2)12-4-3-11(13(14)9-12)10-15(5-7-16)6-8-17/h3,12-13,16-17H,4-10H2,1-2H3
InChIKeyIPXIFWACYDQDBN-UHFFFAOYSA-N
XLogP1.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol (CID 2845727) is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol is CC1(C)C2CC=C(CN(CCO)CCO)C1C2.
What is the InChIKey of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is IPXIFWACYDQDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2)12-4-3-11(13(14)9-12)10-15(5-7-16)6-8-17/h3,12-13,16-17H,4-10H2,1-2H3.
What are the key properties of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol?
2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 239.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 2845727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).